3-[(1R)-1-(3,5-difluorophenyl)-2-methoxyethyl]-6-hydroxy-5-[4-(1-methyl-2-oxo-3-pyridinyl)phenyl]sulfonyl-2-(propan-2-yloxymethyl)pyrimidin-4-one

C29H29F2N3O7S — CID 138697639

IUPAC3-[(1R)-1-(3,5-difluorophenyl)-2-methoxyethyl]-6-hydroxy-5-[4-(1-methyl-2-oxo-3-pyridinyl)phenyl]sulfonyl-2-(propan-2-yloxymethyl)pyrimidin-4-one
SMILESCOC[C@@H](c1cc(F)cc(F)c1)n1c(COC(C)C)nc(O)c(S(=O)(=O)c2ccc(-c3cccn(C)c3=O)cc2)c1=O
InChIInChI=1S/C29H29F2N3O7S/c1-17(2)41-16-25-32-27(35)26(29(37)34(25)24(15-40-4)19-12-20(30)14-21(31)13-19)42(38,39)22-9-7-18(8-10-22)23-6-5-11-33(3)28(23)36/h5-14,17,24,35H,15-16H2,1-4H3/t24-/m0/s1
InChIKeyQJYSGUKYKLHEMV-DEOSSOPVSA-N
MW601.63 g/mol
LogP3.59
Rot. Bonds10

About 3-[(1R)-1-(3,5-difluorophenyl)-2-methoxyethyl]-6-hydroxy-5-[4-(1-methyl-2-oxo-3-pyridinyl)phenyl]sulfonyl-2-(propan-2-yloxymethyl)pyrimidin-4-one

3-[(1R)-1-(3,5-difluorophenyl)-2-methoxyethyl]-6-hydroxy-5-[4-(1-methyl-2-oxo-3-pyridinyl)phenyl]sulfonyl-2-(propan-2-yloxymethyl)pyrimidin-4-one (PubChem CID 138697639) has the molecular formula C29H29F2N3O7S and a molecular weight of 601.63 g/mol. Its IUPAC name is 3-[(1R)-1-(3,5-difluorophenyl)-2-methoxyethyl]-6-hydroxy-5-[4-(1-methyl-2-oxo-3-pyridinyl)phenyl]sulfonyl-2-(propan-2-yloxymethyl)pyrimidin-4-one.

Molecular Properties

Compound Name3-[(1R)-1-(3,5-difluorophenyl)-2-methoxyethyl]-6-hydroxy-5-[4-(1-methyl-2-oxo-3-pyridinyl)phenyl]sulfonyl-2-(propan-2-yloxymethyl)pyrimidin-4-one
PubChem CID138697639
Molecular FormulaC29H29F2N3O7S
Molecular Weight601.63 g/mol
Exact Mass601.17
IUPAC Name3-[(1R)-1-(3,5-difluorophenyl)-2-methoxyethyl]-6-hydroxy-5-[4-(1-methyl-2-oxo-3-pyridinyl)phenyl]sulfonyl-2-(propan-2-yloxymethyl)pyrimidin-4-one
SMILESCOC[C@@H](c1cc(F)cc(F)c1)n1c(COC(C)C)nc(O)c(S(=O)(=O)c2ccc(-c3cccn(C)c3=O)cc2)c1=O
InChIInChI=1S/C29H29F2N3O7S/c1-17(2)41-16-25-32-27(35)26(29(37)34(25)24(15-40-4)19-12-20(30)14-21(31)13-19)42(38,39)22-9-7-18(8-10-22)23-6-5-11-33(3)28(23)36/h5-14,17,24,35H,15-16H2,1-4H3/t24-/m0/s1
InChIKeyQJYSGUKYKLHEMV-DEOSSOPVSA-N
XLogP3.59
TPSA129.72 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.63
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 3-[(1R)-1-(3,5-difluorophenyl)-2-methoxyethyl]-6-hydroxy-5-[4-(1-methyl-2-oxo-3-pyridinyl)phenyl]sulfonyl-2-(propan-2-yloxymethyl)pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-(3,5-difluorophenyl)-2-methoxyethyl]-6-hydroxy-5-[4-(1-methyl-2-oxo-3-pyridinyl)phenyl]sulfonyl-2-(propan-2-yloxymethyl)pyrimidin-4-one?
The IUPAC name of 3-[(1R)-1-(3,5-difluorophenyl)-2-methoxyethyl]-6-hydroxy-5-[4-(1-methyl-2-oxo-3-pyridinyl)phenyl]sulfonyl-2-(propan-2-yloxymethyl)pyrimidin-4-one (CID 138697639) is 3-[(1R)-1-(3,5-difluorophenyl)-2-methoxyethyl]-6-hydroxy-5-[4-(1-methyl-2-oxo-3-pyridinyl)phenyl]sulfonyl-2-(propan-2-yloxymethyl)pyrimidin-4-one.
What is the SMILES notation for 3-[(1R)-1-(3,5-difluorophenyl)-2-methoxyethyl]-6-hydroxy-5-[4-(1-methyl-2-oxo-3-pyridinyl)phenyl]sulfonyl-2-(propan-2-yloxymethyl)pyrimidin-4-one?
The canonical SMILES for 3-[(1R)-1-(3,5-difluorophenyl)-2-methoxyethyl]-6-hydroxy-5-[4-(1-methyl-2-oxo-3-pyridinyl)phenyl]sulfonyl-2-(propan-2-yloxymethyl)pyrimidin-4-one is COC[C@@H](c1cc(F)cc(F)c1)n1c(COC(C)C)nc(O)c(S(=O)(=O)c2ccc(-c3cccn(C)c3=O)cc2)c1=O.
What is the InChIKey of 3-[(1R)-1-(3,5-difluorophenyl)-2-methoxyethyl]-6-hydroxy-5-[4-(1-methyl-2-oxo-3-pyridinyl)phenyl]sulfonyl-2-(propan-2-yloxymethyl)pyrimidin-4-one?
The InChIKey is QJYSGUKYKLHEMV-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H29F2N3O7S/c1-17(2)41-16-25-32-27(35)26(29(37)34(25)24(15-40-4)19-12-20(30)14-21(31)13-19)42(38,39)22-9-7-18(8-10-22)23-6-5-11-33(3)28(23)36/h5-14,17,24,35H,15-16H2,1-4H3/t24-/m0/s1.
What are the key properties of 3-[(1R)-1-(3,5-difluorophenyl)-2-methoxyethyl]-6-hydroxy-5-[4-(1-methyl-2-oxo-3-pyridinyl)phenyl]sulfonyl-2-(propan-2-yloxymethyl)pyrimidin-4-one?
3-[(1R)-1-(3,5-difluorophenyl)-2-methoxyethyl]-6-hydroxy-5-[4-(1-methyl-2-oxo-3-pyridinyl)phenyl]sulfonyl-2-(propan-2-yloxymethyl)pyrimidin-4-one has a molecular weight of 601.63 g/mol, XLogP of 3.59, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-(3,5-difluorophenyl)-2-methoxyethyl]-6-hydroxy-5-[4-(1-methyl-2-oxo-3-pyridinyl)phenyl]sulfonyl-2-(propan-2-yloxymethyl)pyrimidin-4-one is sourced from PubChem (CID 138697639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).